2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C33H32ClF2N3O3 — CID 66700856

IUPAC2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CC3)CCN(C(=O)c3ccc(F)cc3F)CC4)cc21)c1ccccc1Cl
InChIInChI=1S/C33H32ClF2N3O3/c34-27-4-2-1-3-24(27)30(40)37-29-10-7-21-5-6-22(19-26(21)29)31(41)38-15-11-33(12-16-38)13-17-39(18-14-33)32(42)25-9-8-23(35)20-28(25)36/h1-6,8-9,19-20,29H,7,10-18H2,(H,37,40)
InChIKeyVQMYHZOZGAAPOJ-UHFFFAOYSA-N
MW592.09 g/mol
LogP6.19
Rot. Bonds4

About 2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 66700856) has the molecular formula C33H32ClF2N3O3 and a molecular weight of 592.09 g/mol. Its IUPAC name is 2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID66700856
Molecular FormulaC33H32ClF2N3O3
Molecular Weight592.09 g/mol
Exact Mass591.21
IUPAC Name2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CC3)CCN(C(=O)c3ccc(F)cc3F)CC4)cc21)c1ccccc1Cl
InChIInChI=1S/C33H32ClF2N3O3/c34-27-4-2-1-3-24(27)30(40)37-29-10-7-21-5-6-22(19-26(21)29)31(41)38-15-11-33(12-16-38)13-17-39(18-14-33)32(42)25-9-8-23(35)20-28(25)36/h1-6,8-9,19-20,29H,7,10-18H2,(H,37,40)
InChIKeyVQMYHZOZGAAPOJ-UHFFFAOYSA-N
XLogP6.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.09
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[6-[8-(2-chloro-4-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700852
2-chloro-N-[6-[8-[(2,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700855
2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
CID 67546311
2-fluoro-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66701032
2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66701195
2-chloro-N-[(1S)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 46936088
2-chloro-N-[(1R)-6-(7-pyridin-4-yl-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 59505289
2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
CID 67547177
5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700923
2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700655
2-chloro-N-[6-[8-[(2-chloro-4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-6-fluorobenzamide
CID 46935934
2-chloro-6-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700795

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 66700856) is 2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is O=C(NC1CCc2ccc(C(=O)N3CCC4(CC3)CCN(C(=O)c3ccc(F)cc3F)CC4)cc21)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is VQMYHZOZGAAPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF2N3O3/c34-27-4-2-1-3-24(27)30(40)37-29-10-7-21-5-6-22(19-26(21)29)31(41)38-15-11-33(12-16-38)13-17-39(18-14-33)32(42)25-9-8-23(35)20-28(25)36/h1-6,8-9,19-20,29H,7,10-18H2,(H,37,40).
What are the key properties of 2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 592.09 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 66700856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).